Thermodynamical and mechanical properties of Pd-Ag alloys

Kart H., Tomak M., Uludogan M., Cagin T.

COMPUTATIONAL MATERIALS SCIENCE, vol.32, no.1, pp.107-117, 2005 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 32 Issue: 1
  • Publication Date: 2005
  • Doi Number: 10.1016/j.commatsci.2004.07.003
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.107-117
  • Keywords: molecular dynamics, Sutton-Chen and quantum Sutton-Chen potentials, transition metals, metallic alloys, phonon dispersion relations, melting points, MOLECULAR-DYNAMICS SIMULATIONS, EMBEDDED-ATOM METHOD, FINNIS-SINCLAIR POTENTIALS, FCC TRANSITION-METALS, CU-AG, ELASTIC-CONSTANTS, BINDING, SURFACES, MODEL, NI
  • Middle East Technical University Affiliated: Yes


The mechanical and thermodynamical properties of Pd, Ag pure metals and especially PdxAg1-x alloys are studied by using the molecular dynamics simulation. The effects of temperature and concentration on the physical properties of PdxAg1-x are analyzed. Sutton-Chen (SC) and quantum Sutton-Chen (Q-SC) many-body potentials are used as interatomic interactions which enable one to investigate the thermodynamic, static, and dynamical properties of transition metals. The calculated results such as cohesive energy, density, elastic constants, bulk modulus, pair distribution functions, melting points and phonon dispersion curves of Pd, Ag and PdxAg1-x are in good agreement with the available experimental data at the various temperatures. The predicted melting points of Pd, Ag and their binary alloys from Q-SC potential parameters are closer to experimental values than the ones predicted from SC potential parameters. (C) 2004 Elsevier B.V. All rights reserved.